[(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C25H28N4O7S — CID 118628602

IUPAC[(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1OCCc2ccccc21
InChIInChI=1S/C25H28N4O7S/c1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33/h2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29)/t16-,17-,21+,24-/m1/s1
InChIKeyABABCWJEWYYYSQ-VPPNUOKLSA-N
MW528.59 g/mol
LogP2.04
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118628602) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118628602
Molecular FormulaC25H28N4O7S
Molecular Weight528.59 g/mol
Exact Mass528.17
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1OCCc2ccccc21
InChIInChI=1S/C25H28N4O7S/c1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33/h2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29)/t16-,17-,21+,24-/m1/s1
InChIKeyABABCWJEWYYYSQ-VPPNUOKLSA-N
XLogP2.04
TPSA166.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118628602) is [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is Cc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1OCCc2ccccc21.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is ABABCWJEWYYYSQ-VPPNUOKLSA-N. The full InChI is InChI=1S/C25H28N4O7S/c1-14-19(24-18-5-3-2-4-15(18)6-7-34-24)10-22(36-14)23(31)20-11-27-13-28-25(20)29-17-8-16(21(30)9-17)12-35-37(26,32)33/h2-5,10-11,13,16-17,21,24,30H,6-9,12H2,1H3,(H2,26,32,33)(H,27,28,29)/t16-,17-,21+,24-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 528.59 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[4-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).